REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 8hvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 Q N 2.128 121.942 119.800 0.023 0.000 2.372 2 Q HA 0.617 5.206 4.340 0.414 0.000 0.259 2 Q C -1.084 174.935 176.000 0.032 0.000 0.993 2 Q CA -0.479 55.339 55.803 0.024 0.000 0.854 2 Q CB 0.728 29.486 28.738 0.033 0.000 1.231 2 Q HN 0.407 nan 8.270 nan 0.000 0.462 3 I N 3.986 124.568 120.570 0.020 0.000 2.382 3 I HA 0.245 4.663 4.170 0.414 0.000 0.286 3 I C 0.446 176.567 176.117 0.007 0.000 1.002 3 I CA -0.746 60.568 61.300 0.024 0.000 1.135 3 I CB 1.861 39.865 38.000 0.008 0.000 1.288 3 I HN 0.621 nan 8.210 nan 0.000 0.448 4 T N 3.382 117.954 114.554 0.029 0.000 2.813 4 T HA 0.328 4.926 4.350 0.414 0.000 0.297 4 T C 0.822 175.422 174.700 -0.166 0.000 1.036 4 T CA -0.474 61.597 62.100 -0.047 0.000 1.044 4 T CB 1.183 70.168 68.868 0.195 0.000 0.993 4 T HN 0.466 nan 8.240 nan 0.000 0.535 5 L N -0.704 120.253 121.223 -0.444 0.000 2.640 5 L HA 0.252 4.840 4.340 0.414 0.000 0.230 5 L C 1.543 178.221 176.870 -0.321 0.000 1.123 5 L CA -0.361 54.264 54.840 -0.357 0.000 0.900 5 L CB -0.322 41.542 42.059 -0.325 0.000 1.146 5 L HN 0.779 nan 8.230 nan 0.000 0.484 6 W N 0.806 122.101 121.300 -0.009 0.000 2.389 6 W HA -0.105 4.804 4.660 0.415 0.000 0.267 6 W C 0.829 177.344 176.519 -0.008 0.000 1.219 6 W CA 0.212 57.552 57.345 -0.009 0.000 1.189 6 W CB -0.559 28.898 29.460 -0.006 0.000 1.129 6 W HN 0.200 nan 8.180 nan 0.000 0.581 7 Q N -1.244 118.642 119.800 0.143 0.000 2.462 7 Q HA 0.377 4.965 4.340 0.414 0.000 0.285 7 Q C -0.449 175.570 176.000 0.031 0.000 1.035 7 Q CA -1.331 54.526 55.803 0.089 0.000 0.799 7 Q CB 1.910 30.701 28.738 0.088 0.000 1.452 7 Q HN -0.163 nan 8.270 nan 0.000 0.404 8 R N 1.865 122.376 120.500 0.018 0.000 2.585 8 R HA 0.050 4.638 4.340 0.414 0.000 0.275 8 R C -2.004 174.298 176.300 0.003 0.000 1.018 8 R CA -0.670 55.430 56.100 -0.000 0.000 1.072 8 R CB -0.050 30.250 30.300 0.001 0.000 0.953 8 R HN 0.261 nan 8.270 nan 0.000 0.419 9 P HA 0.074 nan 4.420 nan 0.000 0.247 9 P C -0.898 176.400 177.300 -0.003 0.000 1.756 9 P CA 0.211 63.307 63.100 -0.006 0.000 1.117 9 P CB 0.209 31.897 31.700 -0.020 0.000 1.869 10 L N 3.730 124.956 121.223 0.005 0.000 2.265 10 L HA 0.472 5.060 4.340 0.414 0.000 0.289 10 L C 0.686 177.562 176.870 0.009 0.000 1.033 10 L CA -0.974 53.869 54.840 0.005 0.000 0.814 10 L CB 1.722 43.785 42.059 0.006 0.000 1.203 10 L HN 0.113 nan 8.230 nan 0.000 0.423 11 V N -0.142 119.777 119.914 0.008 0.000 2.864 11 V HA 0.641 5.009 4.120 0.414 0.000 0.314 11 V C 0.153 176.255 176.094 0.013 0.000 1.073 11 V CA -0.621 61.686 62.300 0.012 0.000 0.956 11 V CB 1.804 33.633 31.823 0.011 0.000 1.023 11 V HN 0.692 nan 8.190 nan 0.000 0.435 12 T N 4.590 119.153 114.554 0.016 0.000 2.832 12 T HA 0.622 5.220 4.350 0.414 0.000 0.296 12 T C 0.047 174.757 174.700 0.017 0.000 0.968 12 T CA -0.013 62.096 62.100 0.014 0.000 1.107 12 T CB 0.725 69.601 68.868 0.014 0.000 0.916 12 T HN 1.160 nan 8.240 nan 0.000 0.517 13 I N 0.262 120.840 120.570 0.013 0.000 2.474 13 I HA 0.675 5.093 4.170 0.414 0.000 0.294 13 I C -0.368 175.754 176.117 0.009 0.000 1.005 13 I CA -1.296 60.013 61.300 0.014 0.000 1.113 13 I CB 1.813 39.819 38.000 0.011 0.000 1.289 13 I HN 0.456 nan 8.210 nan 0.000 0.436 14 R N 5.867 126.373 120.500 0.010 0.000 2.288 14 R HA 0.578 5.166 4.340 0.414 0.000 0.326 14 R C -1.385 174.916 176.300 0.001 0.000 0.959 14 R CA -0.675 55.428 56.100 0.004 0.000 0.834 14 R CB 1.358 31.660 30.300 0.004 0.000 1.157 14 R HN 0.814 nan 8.270 nan 0.000 0.470 15 I N 3.865 124.431 120.570 -0.006 0.000 2.595 15 I HA 0.335 4.753 4.170 0.414 0.000 0.275 15 I C -0.120 175.984 176.117 -0.022 0.000 1.092 15 I CA 0.164 61.456 61.300 -0.013 0.000 1.145 15 I CB 1.419 39.409 38.000 -0.016 0.000 1.276 15 I HN 0.809 nan 8.210 nan 0.000 0.497 16 G N 5.117 113.906 108.800 -0.019 0.000 2.331 16 G HA2 0.024 4.232 3.960 0.414 0.000 0.254 16 G HA3 0.024 4.232 3.960 0.414 0.000 0.254 16 G C 0.968 175.856 174.900 -0.020 0.000 0.879 16 G CA 0.286 45.372 45.100 -0.022 0.000 1.287 16 G HN 1.922 nan 8.290 nan 0.000 0.383 17 G N 0.055 108.847 108.800 -0.014 0.000 2.337 17 G HA2 -0.160 4.048 3.960 0.414 0.000 0.290 17 G HA3 -0.160 4.048 3.960 0.414 0.000 0.290 17 G C 0.280 175.172 174.900 -0.012 0.000 1.003 17 G CA 1.331 46.424 45.100 -0.011 0.000 0.825 17 G HN 1.196 nan 8.290 nan 0.000 0.509 18 Q N -0.914 118.878 119.800 -0.013 0.000 2.304 18 Q HA 0.613 5.202 4.340 0.414 0.000 0.270 18 Q C -0.071 175.924 176.000 -0.009 0.000 1.035 18 Q CA -0.485 55.310 55.803 -0.013 0.000 0.781 18 Q CB 1.912 30.639 28.738 -0.019 0.000 1.261 18 Q HN 0.351 nan 8.270 nan 0.000 0.444 19 L N 2.862 124.081 121.223 -0.006 0.000 2.295 19 L HA 0.596 5.184 4.340 0.414 0.000 0.285 19 L C -0.001 176.867 176.870 -0.002 0.000 1.035 19 L CA -0.579 54.260 54.840 -0.002 0.000 0.806 19 L CB 0.997 43.056 42.059 -0.000 0.000 1.214 19 L HN 0.284 nan 8.230 nan 0.000 0.426 20 K N 2.223 122.623 120.400 -0.000 0.000 2.509 20 K HA 0.471 5.039 4.320 0.414 0.000 0.266 20 K C -1.158 175.443 176.600 0.002 0.000 0.987 20 K CA -0.928 55.359 56.287 -0.001 0.000 0.868 20 K CB 1.853 34.351 32.500 -0.003 0.000 1.421 20 K HN 0.259 nan 8.250 nan 0.000 0.444 21 E N 1.113 121.314 120.200 0.002 0.000 2.115 21 E HA 0.504 5.103 4.350 0.414 0.000 0.282 21 E C -0.892 175.709 176.600 0.001 0.000 0.987 21 E CA -0.297 56.104 56.400 0.003 0.000 0.797 21 E CB 1.480 31.181 29.700 0.003 0.000 1.086 21 E HN 0.633 nan 8.360 nan 0.000 0.397 22 A N 3.428 126.249 122.820 0.001 0.000 2.430 22 A HA 0.666 5.234 4.320 0.414 0.000 0.300 22 A C -1.205 176.377 177.584 -0.003 0.000 1.124 22 A CA -0.730 51.306 52.037 -0.001 0.000 0.766 22 A CB 1.174 20.174 19.000 -0.001 0.000 1.328 22 A HN 0.477 nan 8.150 nan 0.000 0.424 23 L N 0.892 122.110 121.223 -0.007 0.000 2.287 23 L HA 0.513 5.101 4.340 0.414 0.000 0.287 23 L C -0.829 176.033 176.870 -0.014 0.000 1.022 23 L CA -0.299 54.535 54.840 -0.011 0.000 0.814 23 L CB 1.014 43.066 42.059 -0.013 0.000 1.217 23 L HN 0.583 nan 8.230 nan 0.000 0.420 24 L N 4.767 125.980 121.223 -0.016 0.000 2.448 24 L HA 0.210 4.799 4.340 0.414 0.000 0.278 24 L C -0.307 176.548 176.870 -0.025 0.000 1.201 24 L CA -0.062 54.765 54.840 -0.021 0.000 1.036 24 L CB -0.439 41.605 42.059 -0.024 0.000 1.325 24 L HN 0.561 nan 8.230 nan 0.000 0.441 25 D N 1.535 121.921 120.400 -0.024 0.000 2.456 25 D HA 0.064 4.952 4.640 0.414 0.000 0.219 25 D C 1.341 177.625 176.300 -0.026 0.000 1.126 25 D CA -0.366 53.617 54.000 -0.027 0.000 0.890 25 D CB 1.174 41.958 40.800 -0.027 0.000 1.025 25 D HN 0.464 nan 8.370 nan 0.000 0.511 26 T N -0.107 114.431 114.554 -0.026 0.000 3.215 26 T HA 0.126 4.724 4.350 0.414 0.000 0.254 26 T C 1.483 176.169 174.700 -0.022 0.000 1.149 26 T CA 0.165 62.252 62.100 -0.022 0.000 1.042 26 T CB 0.174 69.030 68.868 -0.019 0.000 0.966 26 T HN 0.277 nan 8.240 nan 0.000 0.534 27 G N 0.231 109.014 108.800 -0.028 0.000 3.126 27 G HA2 0.550 4.758 3.960 0.414 0.000 0.224 27 G HA3 0.550 4.758 3.960 0.414 0.000 0.224 27 G C 0.416 175.297 174.900 -0.033 0.000 1.142 27 G CA -0.004 45.078 45.100 -0.030 0.000 0.759 27 G HN 0.765 nan 8.290 nan 0.000 0.550 28 A N 0.377 123.178 122.820 -0.031 0.000 2.292 28 A HA 0.575 5.143 4.320 0.414 0.000 0.319 28 A C 0.422 177.990 177.584 -0.027 0.000 1.206 28 A CA -0.411 51.606 52.037 -0.034 0.000 0.835 28 A CB 1.030 20.010 19.000 -0.032 0.000 1.164 28 A HN 0.021 nan 8.150 nan 0.000 0.505 29 D N 0.596 120.979 120.400 -0.029 0.000 2.162 29 D HA 0.014 4.902 4.640 0.414 0.000 0.203 29 D C 0.138 176.430 176.300 -0.013 0.000 0.967 29 D CA 1.468 55.456 54.000 -0.019 0.000 0.840 29 D CB 0.270 41.057 40.800 -0.022 0.000 0.972 29 D HN 0.643 nan 8.370 nan 0.000 0.482 30 D N -0.834 119.556 120.400 -0.017 0.000 2.467 30 D HA 0.287 5.176 4.640 0.414 0.000 0.245 30 D C -0.530 175.764 176.300 -0.010 0.000 1.038 30 D CA -0.341 53.654 54.000 -0.010 0.000 1.038 30 D CB 1.712 42.506 40.800 -0.010 0.000 1.278 30 D HN -0.226 nan 8.370 nan 0.000 0.564 31 T N 0.692 115.246 114.554 0.001 0.000 2.753 31 T HA 0.374 4.972 4.350 0.414 0.000 0.297 31 T C -0.160 174.544 174.700 0.007 0.000 0.981 31 T CA -0.490 61.613 62.100 0.005 0.000 0.956 31 T CB 0.802 69.679 68.868 0.015 0.000 0.936 31 T HN 0.016 nan 8.240 nan 0.000 0.463 32 V N 5.851 125.763 119.914 -0.003 0.000 2.378 32 V HA 0.427 4.796 4.120 0.414 0.000 0.288 32 V C -0.053 176.040 176.094 -0.002 0.000 1.016 32 V CA -0.838 61.459 62.300 -0.006 0.000 0.840 32 V CB 1.188 32.996 31.823 -0.024 0.000 0.994 32 V HN 0.731 nan 8.190 nan 0.000 0.431 33 L N 3.434 124.662 121.223 0.008 0.000 2.375 33 L HA 0.566 5.154 4.340 0.414 0.000 0.268 33 L C 0.562 177.430 176.870 -0.004 0.000 1.058 33 L CA -0.729 54.114 54.840 0.005 0.000 0.803 33 L CB 1.807 43.876 42.059 0.016 0.000 1.212 33 L HN 0.622 nan 8.230 nan 0.000 0.451 34 E N 0.563 120.758 120.200 -0.008 0.000 2.404 34 E HA 0.003 4.601 4.350 0.414 0.000 0.261 34 E C -0.345 176.246 176.600 -0.014 0.000 1.074 34 E CA -0.320 56.072 56.400 -0.014 0.000 0.917 34 E CB 0.521 30.213 29.700 -0.013 0.000 0.965 34 E HN 0.350 nan 8.360 nan 0.000 0.433 35 E N 2.356 122.543 120.200 -0.023 0.000 2.829 35 E HA -0.090 4.508 4.350 0.414 0.000 0.264 35 E C -0.854 175.736 176.600 -0.017 0.000 0.922 35 E CA 1.070 57.454 56.400 -0.027 0.000 0.960 35 E CB 0.187 29.866 29.700 -0.034 0.000 0.918 35 E HN 0.473 nan 8.360 nan 0.000 0.497 36 M N 3.688 123.281 119.600 -0.011 0.000 2.694 36 M HA 0.332 5.060 4.480 0.414 0.000 0.276 36 M C -1.804 174.491 176.300 -0.009 0.000 1.167 36 M CA -0.566 54.726 55.300 -0.013 0.000 0.849 36 M CB 1.633 34.222 32.600 -0.019 0.000 1.705 36 M HN 0.409 nan 8.290 nan 0.000 0.504 37 N N 2.484 121.166 118.700 -0.030 0.000 2.425 37 N HA 0.721 5.709 4.740 0.414 0.000 0.268 37 N C -1.667 173.764 175.510 -0.132 0.000 0.991 37 N CA -0.350 52.678 53.050 -0.035 0.000 0.931 37 N CB 1.495 39.979 38.487 -0.004 0.000 1.130 37 N HN 0.446 nan 8.380 nan 0.000 0.493 38 L N 2.492 123.550 121.223 -0.275 0.000 2.354 38 L HA 0.656 5.245 4.340 0.414 0.000 0.264 38 L C -2.164 174.514 176.870 -0.320 0.000 1.008 38 L CA -2.084 52.478 54.840 -0.462 0.000 0.819 38 L CB 1.857 43.371 42.059 -0.907 0.000 1.339 38 L HN 0.352 nan 8.230 nan 0.000 0.420 39 P HA 0.486 nan 4.420 nan 0.000 0.276 39 P C -0.300 176.983 177.300 -0.029 0.000 1.230 39 P CA 0.000 63.058 63.100 -0.071 0.000 0.776 39 P CB 1.040 32.711 31.700 -0.049 0.000 0.888 40 G N 1.000 109.858 108.800 0.097 0.000 2.362 40 G HA2 -0.015 4.193 3.960 0.414 0.000 0.656 40 G HA3 -0.015 4.193 3.960 0.414 0.000 0.656 40 G C -1.463 173.625 174.900 0.312 0.000 1.376 40 G CA -1.069 44.154 45.100 0.205 0.000 0.971 40 G HN 0.496 nan 8.290 nan 0.000 0.636 41 K N 1.093 121.604 120.400 0.184 0.000 2.312 41 K HA 0.334 4.902 4.320 0.414 0.000 0.287 41 K C 0.667 177.299 176.600 0.052 0.000 1.062 41 K CA -0.438 55.863 56.287 0.023 0.000 0.934 41 K CB 0.686 33.150 32.500 -0.061 0.000 1.027 41 K HN 0.534 nan 8.250 nan 0.000 0.478 42 W N 2.575 123.853 121.300 -0.038 0.000 2.594 42 W HA 0.568 5.471 4.660 0.406 0.000 0.365 42 W C -0.882 175.545 176.519 -0.154 0.000 1.196 42 W CA -1.018 56.158 57.345 -0.282 0.000 1.258 42 W CB 0.466 29.541 29.460 -0.641 0.000 1.405 42 W HN 0.257 nan 8.180 nan 0.000 0.640 43 K N 0.816 121.345 120.400 0.214 0.000 2.469 43 K HA 0.431 4.999 4.320 0.414 0.000 0.254 43 K C -2.760 174.080 176.600 0.400 0.000 0.939 43 K CA -1.765 54.599 56.287 0.128 0.000 0.812 43 K CB 2.635 35.138 32.500 0.005 0.000 1.301 43 K HN 0.016 nan 8.250 nan 0.000 0.433 44 P HA 0.286 nan 4.420 nan 0.000 0.290 44 P C -1.127 176.245 177.300 0.121 0.000 1.276 44 P CA -0.616 62.648 63.100 0.273 0.000 0.808 44 P CB 0.913 32.770 31.700 0.262 0.000 0.966 45 K N 2.524 122.963 120.400 0.064 0.000 2.395 45 K HA 0.670 5.238 4.320 0.414 0.000 0.245 45 K C -0.362 176.273 176.600 0.058 0.000 1.017 45 K CA -0.717 55.603 56.287 0.054 0.000 0.852 45 K CB 1.845 34.366 32.500 0.035 0.000 1.311 45 K HN 0.498 nan 8.250 nan 0.000 0.452 46 M N 2.423 122.079 119.600 0.093 0.000 2.204 46 M HA 0.504 5.232 4.480 0.414 0.000 0.293 46 M C -0.161 176.235 176.300 0.161 0.000 0.994 46 M CA -0.871 54.522 55.300 0.154 0.000 0.925 46 M CB 1.313 34.074 32.600 0.268 0.000 1.577 46 M HN 0.578 nan 8.290 nan 0.000 0.439 47 I N -0.600 119.981 120.570 0.018 0.000 3.067 47 I HA 1.091 5.510 4.170 0.414 0.000 0.312 47 I C -0.379 175.400 176.117 -0.564 0.000 1.073 47 I CA -0.739 60.448 61.300 -0.189 0.000 1.016 47 I CB 2.445 40.371 38.000 -0.124 0.000 1.227 47 I HN 0.672 nan 8.210 nan 0.000 0.456 48 G N 0.744 109.041 108.800 -0.839 0.000 2.498 48 G HA2 0.748 4.956 3.960 0.414 0.000 0.312 48 G HA3 0.748 4.956 3.960 0.414 0.000 0.312 48 G C -0.891 173.752 174.900 -0.428 0.000 1.230 48 G CA -0.605 43.912 45.100 -0.972 0.000 0.968 48 G HN 1.085 nan 8.290 nan 0.000 0.481 49 G N -0.933 107.693 108.800 -0.291 0.000 3.086 49 G HA2 0.485 4.693 3.960 0.414 0.000 0.282 49 G HA3 0.485 4.693 3.960 0.414 0.000 0.282 49 G C 0.943 175.785 174.900 -0.098 0.000 1.343 49 G CA -0.225 44.784 45.100 -0.151 0.000 0.895 49 G HN 0.964 nan 8.290 nan 0.000 0.557 50 I N -1.805 118.731 120.570 -0.058 0.000 2.676 50 I HA 0.187 4.605 4.170 0.414 0.000 0.259 50 I C 2.068 178.178 176.117 -0.012 0.000 1.194 50 I CA 1.309 62.590 61.300 -0.030 0.000 1.473 50 I CB -0.103 37.883 38.000 -0.022 0.000 1.096 50 I HN 0.431 nan 8.210 nan 0.000 0.443 51 G N 0.628 109.418 108.800 -0.016 0.000 2.494 51 G HA2 0.476 4.684 3.960 0.414 0.000 0.216 51 G HA3 0.476 4.684 3.960 0.414 0.000 0.216 51 G C 0.748 175.668 174.900 0.033 0.000 1.140 51 G CA 0.595 45.697 45.100 0.005 0.000 0.801 51 G HN 0.794 nan 8.290 nan 0.000 0.536 52 G N -1.162 107.661 108.800 0.040 0.000 2.302 52 G HA2 0.225 4.433 3.960 0.414 0.000 0.264 52 G HA3 0.225 4.433 3.960 0.414 0.000 0.264 52 G C -1.314 173.644 174.900 0.097 0.000 1.335 52 G CA -1.025 44.165 45.100 0.150 0.000 0.982 52 G HN 0.106 nan 8.290 nan 0.000 0.473 53 F N 1.238 121.183 119.950 -0.007 0.000 2.385 53 F HA 0.732 5.258 4.527 -0.002 0.000 0.336 53 F C 1.118 176.911 175.800 -0.011 0.000 1.100 53 F CA -0.604 57.391 58.000 -0.008 0.000 1.116 53 F CB 1.433 40.429 39.000 -0.006 0.000 1.166 53 F HN 0.554 nan 8.300 nan 0.000 0.511 54 I N 0.010 120.639 120.570 0.098 0.000 2.569 54 I HA 0.522 4.940 4.170 0.414 0.000 0.296 54 I C -0.806 175.345 176.117 0.057 0.000 1.028 54 I CA -1.118 60.211 61.300 0.047 0.000 1.082 54 I CB 2.055 40.048 38.000 -0.011 0.000 1.264 54 I HN 0.449 nan 8.210 nan 0.000 0.429 55 K N 5.520 125.943 120.400 0.037 0.000 2.258 55 K HA 0.579 5.148 4.320 0.414 0.000 0.284 55 K C -0.745 175.840 176.600 -0.025 0.000 1.051 55 K CA -0.523 55.779 56.287 0.025 0.000 0.923 55 K CB 1.315 33.825 32.500 0.018 0.000 1.046 55 K HN 0.699 nan 8.250 nan 0.000 0.474 56 V N 1.547 121.440 119.914 -0.036 0.000 3.019 56 V HA 0.664 5.033 4.120 0.414 0.000 0.317 56 V C -0.876 175.134 176.094 -0.139 0.000 1.094 56 V CA -1.213 61.035 62.300 -0.087 0.000 1.000 56 V CB 1.611 33.397 31.823 -0.061 0.000 1.060 56 V HN 0.916 nan 8.190 nan 0.000 0.443 57 R N 1.985 122.332 120.500 -0.254 0.000 2.409 57 R HA 0.594 5.182 4.340 0.414 0.000 0.313 57 R C -0.656 175.421 176.300 -0.371 0.000 0.953 57 R CA -0.524 55.339 56.100 -0.395 0.000 0.849 57 R CB 1.720 31.373 30.300 -1.078 0.000 1.171 57 R HN 0.940 nan 8.270 nan 0.000 0.458 58 Q N 3.789 123.445 119.800 -0.240 0.000 2.243 58 Q HA 0.243 4.832 4.340 0.414 0.000 0.252 58 Q C -1.582 174.205 176.000 -0.355 0.000 0.909 58 Q CA -0.655 55.020 55.803 -0.213 0.000 0.922 58 Q CB 0.983 29.695 28.738 -0.043 0.000 1.215 58 Q HN 0.712 nan 8.270 nan 0.000 0.427 59 Y N 1.938 122.303 120.300 0.109 0.000 2.361 59 Y HA 0.298 5.101 4.550 0.422 0.000 0.337 59 Y C -0.906 175.032 175.900 0.064 0.000 0.965 59 Y CA -1.116 57.045 58.100 0.102 0.000 1.091 59 Y CB 1.708 40.221 38.460 0.088 0.000 1.182 59 Y HN 0.646 nan 8.280 nan 0.000 0.450 60 D N 1.643 122.157 120.400 0.190 0.000 2.294 60 D HA 0.262 5.150 4.640 0.414 0.000 0.250 60 D C -0.857 175.509 176.300 0.110 0.000 1.058 60 D CA -0.592 53.478 54.000 0.117 0.000 0.950 60 D CB 0.501 41.349 40.800 0.080 0.000 1.158 60 D HN 0.415 nan 8.370 nan 0.000 0.453 61 Q N 0.263 120.109 119.800 0.075 0.000 2.588 61 Q HA -0.171 4.417 4.340 0.414 0.000 0.193 61 Q C -0.916 175.120 176.000 0.060 0.000 1.361 61 Q CA 0.574 56.411 55.803 0.057 0.000 0.694 61 Q CB -0.694 28.071 28.738 0.045 0.000 0.802 61 Q HN 0.352 nan 8.270 nan 0.000 0.310 62 I N 3.053 123.654 120.570 0.052 0.000 2.571 62 I HA 0.305 4.723 4.170 0.414 0.000 0.286 62 I C -2.437 173.694 176.117 0.024 0.000 1.134 62 I CA -2.249 59.071 61.300 0.033 0.000 1.052 62 I CB 1.862 39.883 38.000 0.036 0.000 1.237 62 I HN 0.216 nan 8.210 nan 0.000 0.435 63 P HA 0.425 nan 4.420 nan 0.000 0.278 63 P C -0.767 176.539 177.300 0.010 0.000 1.238 63 P CA -0.303 62.805 63.100 0.014 0.000 0.794 63 P CB 1.311 33.017 31.700 0.010 0.000 0.955 64 V N 1.655 121.580 119.914 0.017 0.000 2.888 64 V HA 0.341 4.710 4.120 0.414 0.000 0.309 64 V C -0.311 175.798 176.094 0.025 0.000 1.114 64 V CA -0.632 61.678 62.300 0.017 0.000 0.940 64 V CB 2.183 34.018 31.823 0.019 0.000 1.021 64 V HN 0.518 nan 8.190 nan 0.000 0.426 65 E N 3.202 123.416 120.200 0.024 0.000 2.101 65 E HA 0.581 5.179 4.350 0.414 0.000 0.260 65 E C -1.067 175.563 176.600 0.049 0.000 0.897 65 E CA -0.506 55.916 56.400 0.037 0.000 0.744 65 E CB 1.045 30.759 29.700 0.022 0.000 1.140 65 E HN 0.547 nan 8.360 nan 0.000 0.419 69 H N 1.090 120.162 119.070 0.003 0.000 2.609 69 H HA 0.326 5.130 4.556 0.414 0.000 0.344 69 H C -0.619 174.711 175.328 0.003 0.000 1.040 69 H CA -0.690 55.361 56.048 0.004 0.000 1.216 69 H CB 2.072 31.837 29.762 0.004 0.000 1.529 69 H HN -0.052 nan 8.280 nan 0.000 0.519 70 K N 2.178 122.629 120.400 0.086 0.000 2.227 70 K HA 0.542 5.110 4.320 0.414 0.000 0.280 70 K C -0.165 176.471 176.600 0.060 0.000 1.041 70 K CA -0.414 55.906 56.287 0.056 0.000 0.905 70 K CB 2.007 34.521 32.500 0.023 0.000 1.068 70 K HN 0.596 nan 8.250 nan 0.000 0.470 71 A N 3.644 126.493 122.820 0.049 0.000 2.322 71 A HA 0.810 5.379 4.320 0.414 0.000 0.327 71 A C -0.489 177.113 177.584 0.030 0.000 1.134 71 A CA -0.821 51.239 52.037 0.038 0.000 0.831 71 A CB 0.799 19.819 19.000 0.034 0.000 1.288 71 A HN 0.709 nan 8.150 nan 0.000 0.472 72 I N 0.970 121.557 120.570 0.028 0.000 2.540 72 I HA 0.573 4.991 4.170 0.414 0.000 0.280 72 I C 0.300 176.436 176.117 0.032 0.000 1.083 72 I CA 0.100 61.417 61.300 0.028 0.000 1.080 72 I CB 1.746 39.761 38.000 0.024 0.000 1.205 72 I HN 0.947 nan 8.210 nan 0.000 0.459 73 G N 2.857 111.680 108.800 0.038 0.000 2.490 73 G HA2 0.356 4.564 3.960 0.414 0.000 0.308 73 G HA3 0.356 4.564 3.960 0.414 0.000 0.308 73 G C -0.943 173.993 174.900 0.059 0.000 1.286 73 G CA -0.532 44.594 45.100 0.044 0.000 0.825 73 G HN 0.229 nan 8.290 nan 0.000 0.479 74 T N -0.152 114.436 114.554 0.058 0.000 2.937 74 T HA 0.426 5.024 4.350 0.414 0.000 0.316 74 T C -0.235 174.511 174.700 0.076 0.000 1.079 74 T CA 0.377 62.520 62.100 0.072 0.000 1.131 74 T CB 0.976 69.875 68.868 0.051 0.000 1.000 74 T HN 1.004 nan 8.240 nan 0.000 0.549 75 V N 3.856 123.835 119.914 0.109 0.000 2.697 75 V HA 0.267 4.635 4.120 0.414 0.000 0.296 75 V C -0.497 175.690 176.094 0.155 0.000 1.140 75 V CA -0.862 61.505 62.300 0.111 0.000 0.921 75 V CB 1.360 33.248 31.823 0.107 0.000 1.036 75 V HN 0.709 nan 8.190 nan 0.000 0.438 76 L N 5.086 126.360 121.223 0.085 0.000 2.325 76 L HA 0.852 5.440 4.340 0.414 0.000 0.279 76 L C -0.011 176.886 176.870 0.045 0.000 1.054 76 L CA -0.956 53.906 54.840 0.037 0.000 0.804 76 L CB 1.697 43.755 42.059 -0.003 0.000 1.200 76 L HN 0.573 nan 8.230 nan 0.000 0.436 77 V N -0.412 119.509 119.914 0.011 0.000 2.540 77 V HA 1.075 5.443 4.120 0.414 0.000 0.302 77 V C -0.114 175.943 176.094 -0.061 0.000 1.035 77 V CA 0.102 62.411 62.300 0.015 0.000 0.873 77 V CB 1.179 33.051 31.823 0.082 0.000 0.992 77 V HN 0.929 nan 8.190 nan 0.000 0.428 78 G N 3.901 112.674 108.800 -0.045 0.000 2.430 78 G HA2 0.594 4.802 3.960 0.414 0.000 0.300 78 G HA3 0.594 4.802 3.960 0.414 0.000 0.300 78 G C -3.329 171.546 174.900 -0.042 0.000 1.330 78 G CA -0.520 44.545 45.100 -0.058 0.000 0.813 78 G HN 0.604 nan 8.290 nan 0.000 0.487 79 P HA 0.211 nan 4.420 nan 0.000 0.237 79 P C 0.097 177.379 177.300 -0.029 0.000 1.788 79 P CA 0.346 63.426 63.100 -0.032 0.000 1.061 79 P CB 0.129 31.811 31.700 -0.030 0.000 1.967 80 T N 1.551 116.088 114.554 -0.028 0.000 2.943 80 T HA 0.443 5.041 4.350 0.414 0.000 0.284 80 T C -1.339 173.348 174.700 -0.021 0.000 1.015 80 T CA -2.167 59.916 62.100 -0.027 0.000 1.042 80 T CB 0.720 69.571 68.868 -0.027 0.000 1.055 80 T HN -0.066 nan 8.240 nan 0.000 0.500 81 P HA 0.135 nan 4.420 nan 0.000 0.220 81 P C 0.171 177.462 177.300 -0.015 0.000 1.148 81 P CA 0.481 63.571 63.100 -0.017 0.000 0.803 81 P CB 0.152 31.842 31.700 -0.017 0.000 0.782 82 V N -2.134 117.771 119.914 -0.016 0.000 3.285 82 V HA 0.269 4.637 4.120 0.414 0.000 0.293 82 V C -1.620 174.465 176.094 -0.014 0.000 1.563 82 V CA -1.093 61.199 62.300 -0.013 0.000 1.058 82 V CB 1.933 33.749 31.823 -0.011 0.000 1.142 82 V HN -0.277 nan 8.190 nan 0.000 0.470 83 N N 3.391 122.085 118.700 -0.010 0.000 2.475 83 N HA 0.456 5.444 4.740 0.414 0.000 0.267 83 N C -0.396 175.108 175.510 -0.010 0.000 1.169 83 N CA 0.194 53.239 53.050 -0.009 0.000 0.947 83 N CB 0.687 39.171 38.487 -0.005 0.000 1.061 83 N HN 0.732 nan 8.380 nan 0.000 0.466 84 I N -0.577 119.986 120.570 -0.011 0.000 2.498 84 I HA 0.469 4.887 4.170 0.414 0.000 0.290 84 I C -0.912 175.199 176.117 -0.010 0.000 1.032 84 I CA -0.915 60.377 61.300 -0.013 0.000 1.073 84 I CB 1.653 39.641 38.000 -0.020 0.000 1.251 84 I HN 0.040 nan 8.210 nan 0.000 0.426 85 I N 5.650 126.215 120.570 -0.010 0.000 2.312 85 I HA 0.465 4.884 4.170 0.414 0.000 0.291 85 I C 0.984 177.094 176.117 -0.011 0.000 1.031 85 I CA 0.073 61.369 61.300 -0.007 0.000 1.293 85 I CB 0.587 38.584 38.000 -0.006 0.000 1.403 85 I HN 0.859 nan 8.210 nan 0.000 0.484 86 G N 5.932 114.726 108.800 -0.008 0.000 2.557 86 G HA2 0.381 4.589 3.960 0.414 0.000 0.302 86 G HA3 0.381 4.589 3.960 0.414 0.000 0.302 86 G C 0.752 175.647 174.900 -0.009 0.000 1.311 86 G CA -0.643 44.450 45.100 -0.012 0.000 1.030 86 G HN 0.579 nan 8.290 nan 0.000 0.509 87 R N 0.300 120.794 120.500 -0.010 0.000 2.377 87 R HA -0.104 4.484 4.340 0.414 0.000 0.207 87 R C 2.017 178.316 176.300 -0.002 0.000 1.075 87 R CA 1.013 57.108 56.100 -0.007 0.000 1.035 87 R CB -0.118 30.178 30.300 -0.007 0.000 0.857 87 R HN 0.666 nan 8.270 nan 0.000 0.475 88 N N 1.286 119.986 118.700 0.001 0.000 2.092 88 N HA -0.152 4.836 4.740 0.414 0.000 0.189 88 N C 1.701 177.216 175.510 0.009 0.000 1.040 88 N CA 1.253 54.307 53.050 0.007 0.000 0.845 88 N CB -0.403 38.091 38.487 0.011 0.000 1.017 88 N HN 0.225 nan 8.380 nan 0.000 0.426 89 L N 0.322 121.550 121.223 0.009 0.000 2.162 89 L HA 0.153 4.741 4.340 0.414 0.000 0.205 89 L C 2.679 179.551 176.870 0.003 0.000 1.086 89 L CA 0.205 55.052 54.840 0.011 0.000 0.778 89 L CB -0.443 41.625 42.059 0.015 0.000 0.928 89 L HN 0.034 nan 8.230 nan 0.000 0.446 90 L N 0.493 121.713 121.223 -0.005 0.000 2.189 90 L HA -0.217 4.371 4.340 0.414 0.000 0.214 90 L C 2.634 179.494 176.870 -0.017 0.000 1.097 90 L CA 2.024 56.854 54.840 -0.016 0.000 0.764 90 L CB -0.613 41.436 42.059 -0.017 0.000 0.900 90 L HN 0.537 nan 8.230 nan 0.000 0.436 91 T N -5.274 109.276 114.554 -0.007 0.000 3.014 91 T HA -0.010 4.589 4.350 0.414 0.000 0.250 91 T C 1.614 176.315 174.700 0.002 0.000 1.060 91 T CA -0.184 61.913 62.100 -0.005 0.000 1.040 91 T CB 0.169 69.037 68.868 -0.001 0.000 0.971 91 T HN 0.319 nan 8.240 nan 0.000 0.497 92 Q N 1.431 121.236 119.800 0.007 0.000 2.050 92 Q HA 0.025 4.614 4.340 0.414 0.000 0.202 92 Q C 2.371 178.385 176.000 0.023 0.000 0.980 92 Q CA 1.754 57.567 55.803 0.018 0.000 0.840 92 Q CB -0.562 28.190 28.738 0.024 0.000 0.898 92 Q HN 0.795 nan 8.270 nan 0.000 0.424 93 I N -1.424 119.154 120.570 0.014 0.000 3.444 93 I HA 0.194 4.612 4.170 0.414 0.000 0.287 93 I C 0.804 176.899 176.117 -0.037 0.000 1.302 93 I CA 0.521 61.826 61.300 0.008 0.000 1.368 93 I CB -0.690 37.293 38.000 -0.028 0.000 1.048 93 I HN 0.171 nan 8.210 nan 0.000 0.487 97 L N 3.008 124.247 121.223 0.026 0.000 2.265 97 L HA 0.539 5.127 4.340 0.414 0.000 0.289 97 L C 0.205 177.128 176.870 0.088 0.000 1.033 97 L CA -0.834 54.047 54.840 0.067 0.000 0.814 97 L CB 0.897 43.021 42.059 0.108 0.000 1.203 97 L HN 0.601 nan 8.230 nan 0.000 0.423 98 N N 4.566 123.319 118.700 0.088 0.000 2.417 98 N HA 0.763 5.751 4.740 0.414 0.000 0.300 98 N C -0.775 174.865 175.510 0.216 0.000 1.102 98 N CA -0.335 52.752 53.050 0.060 0.000 0.886 98 N CB 2.788 41.286 38.487 0.018 0.000 1.203 98 N HN 0.474 nan 8.380 nan 0.000 0.496 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.775 4.527 0.413 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574